1-(1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)propan-1-ol

• ChemBase ID: 520921
• Molecular Formular: C26H32FN3O2
• Molecular Mass: 437.5495832
• Monoisotopic Mass: 437.2478555
• SMILES: n1(nc(c(c1)CN1CCC(CC1)C(O)CC)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: CCC(C1CCN(CC1)Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C)O
• InChI: InChI=1S/C26H32FN3O2/c1-4-24(31)19-11-13-29(14-12-19)16-21-17-30(23-8-6-5-7-18(23)2)28-26(21)20-9-10-25(32-3)22(27)15-20/h5-10,15,17,19,24,31H,4,11-14,16H2,1-3H3
• InChIKey: LKABCNPORWJEDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)propan-1-ol
• IUPAC Traditional name: 1-(1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}piperidin-4-yl)propan-1-ol
• Synonyms: 1-(1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.955761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2971125
• LogD (pH = 7.4): 4.0287046
• Log P: 5.249747
• Molar Refractivity: 126.9325 cm^3
• Polarizability: 50.287876 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.92
• LOG S: -5.72
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5